Structure of PDB 3wyx Chain A Binding Site BS01

Receptor Information
>3wyx Chain A (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTL
DSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKK
KKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDF
GIANQMQPGTVNYMPPEAIKDMSISPKSDVWSLGCILYYMTYGKTPFQQI
INQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLA
HPYVQIQT
Ligand information
Ligand IDO38
InChIInChI=1S/C24H25N7O/c1-31-16-18(15-27-31)21-9-8-20(13-22(21)32-12-11-25)28-23-10-7-17(14-26)24(30-23)29-19-5-3-2-4-6-19/h7-10,13,15-16,19H,2-6,12H2,1H3,(H2,28,29,30)
InChIKeyOVHGMKGIRAADEL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N#Cc2ccc(nc2NC1CCCCC1)Nc4cc(OCC#N)c(c3cn(nc3)C)cc4
OpenEye OEToolkits 1.7.6Cn1cc(cn1)c2ccc(cc2OCC#N)Nc3ccc(c(n3)NC4CCCCC4)C#N
CACTVS 3.385Cn1cc(cn1)c2ccc(Nc3ccc(C#N)c(NC4CCCCC4)n3)cc2OCC#N
FormulaC24 H25 N7 O
Name6-{[3-(cyanomethoxy)-4-(1-methyl-1H-pyrazol-4-yl)phenyl]amino}-2-(cyclohexylamino)pyridine-3-carbonitrile
ChEMBL
DrugBank
ZINCZINC000148768957
PDB chain3wyx Chain A Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wyx A unique hinge binder of extremely selective aminopyridine-based Mps1 (TTK) kinase inhibitors with cellular activity.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I531 Q541 A551 M602 E603 C604 G605 N606 I607 L654 I663
Binding residue
(residue number reindexed from 1)		I16 Q26 A36 M87 E88 C89 G90 N91 I92 L139 I148
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.37,IC50=4.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) D647 K649 N652 D664 T686
Catalytic site (residue number reindexed from 1) D132 K134 N137 D149 T160
Enzyme Commision number 2.7.12.1: dual-specificity kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:3wyx, PDBe:3wyx, PDBj:3wyx
PDBsum3wyx
PubMed25801152
UniProtP33981|TTK_HUMAN Dual specificity protein kinase TTK (Gene Name=TTK)

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